PSTRESS: Difference between revisions
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{{TAGDEF|PSTRESS|[real]}} | {{TAGDEF|PSTRESS|[real]}} | ||
Description: This tag controls whether Pulay corrections are added to the stress tensor or not. In molecular-dynamics calculations, it controls the pressure. | Description: This tag controls whether Pulay corrections are added to the stress tensor or not. In molecular-dynamics calculations and structure optimization, it controls the pressure. | ||
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Revision as of 13:08, 4 July 2022
PSTRESS = [real]
Description: This tag controls whether Pulay corrections are added to the stress tensor or not. In molecular-dynamics calculations and structure optimization, it controls the pressure.
If PSTRESS is specified VASP will add this pressure to the diagonals of the stress tensor and add an energy term to the energy. This allows the user to converge to a specified external pressure.
PSTRESS can be also used to correct for errors caused by the Pulay stress, that is, errors in the calculated stress tensor caused by basis set incompleteness errors. In order to correct for the Pulay stress error, set PSTRESS to the negative value, that you obtain by calculating the pressure at a very large cutoff and the desired cutoff. Before using this tag in this way, please read the section Energy vs volume Volume relaxations and Pulay stress.
In molecular-dynamics calculations within the NpT ensemble this tag controls the target pressure. The unit of PSTRESS is in kB.